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Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi
| Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 |
| Descrizione fisica | 1 online resource (478 p.) |
| Disciplina | 541.2/8 |
| Altri autori (Persone) |
EllingerY
DefranceschiMireille <1955-> |
| Collana | Topics in molecular organization and engineering |
| Soggetto topico | Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-20543-1
9786610205431 0-306-46930-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Quantum Chemistry: The New Frontiers -- Quantum Chemistry: The New Frontiers -- Strategies and Formalisms -- Theory of Orbital Optimisation in SCF and MCSCF Calculations -- A Coupled MCSCF-perturbation Treatment for Electronic Spectra -- Reduced Density Matrix versus Wave Function: Recent Developments -- The Real Generators of the Unitary Group -- Convergence of Expansions in a Gaussian Basis -- Quantum Chemistry in Front of Symmetry-breakings -- Molecular Orbital Electronegativity as Electron Chemical Potential in Semiempirical SCF Schemes -- Quasicrystals and Momentum Space -- Quantum Chemistry Computations in Momentum Space -- Core-valence Separation in the Study of Atomic Clusters -- Core-hole States and the Koopmans Theorem -- An Application of the Half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems -- FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields -- Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches -- How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules -- Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques -- Applications to Physical Phenomena -- Vibrational Modulation Effects on EPR Spectra -- Ab-initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem -- Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene -- Second Order Static Hyperpolarizabilities of Insaturated Polymers -- An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH?, BH, CH+ and MgH?, AlH, SiH+ -- CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1?, A1? and 1? States -- Theoretical Treatment of State-selective Charge Transfer Processes. N5++He as a Case Study -- An Ab initio Study of the Lowest 1,3?+ States of BH. Quasi Diabatic Curves and Vibronic Couplings -- Magnesium Photoionization: a K-matrix Calculation with GTO Bases -- Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach -- C3H2: A Puzzling Interstellar Small Molecule -- Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion -- From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3 -- Ab initio Calculations on Muonium Adducts of Fullerenes. |
| Record Nr. | UNINA-9910454953003321 |
| Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi
| Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 |
| Descrizione fisica | 1 online resource (478 p.) |
| Disciplina | 541.2/8 |
| Altri autori (Persone) |
EllingerY
DefranceschiMireille <1955-> |
| Collana | Topics in molecular organization and engineering |
| Soggetto topico | Quantum chemistry |
| ISBN |
1-280-20543-1
9786610205431 0-306-46930-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Quantum Chemistry: The New Frontiers -- Quantum Chemistry: The New Frontiers -- Strategies and Formalisms -- Theory of Orbital Optimisation in SCF and MCSCF Calculations -- A Coupled MCSCF-perturbation Treatment for Electronic Spectra -- Reduced Density Matrix versus Wave Function: Recent Developments -- The Real Generators of the Unitary Group -- Convergence of Expansions in a Gaussian Basis -- Quantum Chemistry in Front of Symmetry-breakings -- Molecular Orbital Electronegativity as Electron Chemical Potential in Semiempirical SCF Schemes -- Quasicrystals and Momentum Space -- Quantum Chemistry Computations in Momentum Space -- Core-valence Separation in the Study of Atomic Clusters -- Core-hole States and the Koopmans Theorem -- An Application of the Half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems -- FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields -- Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches -- How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules -- Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques -- Applications to Physical Phenomena -- Vibrational Modulation Effects on EPR Spectra -- Ab-initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem -- Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene -- Second Order Static Hyperpolarizabilities of Insaturated Polymers -- An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH?, BH, CH+ and MgH?, AlH, SiH+ -- CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1?, A1? and 1? States -- Theoretical Treatment of State-selective Charge Transfer Processes. N5++He as a Case Study -- An Ab initio Study of the Lowest 1,3?+ States of BH. Quasi Diabatic Curves and Vibronic Couplings -- Magnesium Photoionization: a K-matrix Calculation with GTO Bases -- Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach -- C3H2: A Puzzling Interstellar Small Molecule -- Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion -- From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3 -- Ab initio Calculations on Muonium Adducts of Fullerenes. |
| Record Nr. | UNINA-9910780034503321 |
| Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi
| Strategies and applications in quantum chemistry [[electronic resource] ] : from molecular astrophysics to molecular engineering / / edited by Y. Ellinger and M. Defranceschi |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 |
| Descrizione fisica | 1 online resource (478 p.) |
| Disciplina | 541.2/8 |
| Altri autori (Persone) |
EllingerY
DefranceschiMireille <1955-> |
| Collana | Topics in molecular organization and engineering |
| Soggetto topico | Quantum chemistry |
| ISBN |
1-280-20543-1
9786610205431 0-306-46930-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Quantum Chemistry: The New Frontiers -- Quantum Chemistry: The New Frontiers -- Strategies and Formalisms -- Theory of Orbital Optimisation in SCF and MCSCF Calculations -- A Coupled MCSCF-perturbation Treatment for Electronic Spectra -- Reduced Density Matrix versus Wave Function: Recent Developments -- The Real Generators of the Unitary Group -- Convergence of Expansions in a Gaussian Basis -- Quantum Chemistry in Front of Symmetry-breakings -- Molecular Orbital Electronegativity as Electron Chemical Potential in Semiempirical SCF Schemes -- Quasicrystals and Momentum Space -- Quantum Chemistry Computations in Momentum Space -- Core-valence Separation in the Study of Atomic Clusters -- Core-hole States and the Koopmans Theorem -- An Application of the Half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems -- FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields -- Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches -- How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules -- Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques -- Applications to Physical Phenomena -- Vibrational Modulation Effects on EPR Spectra -- Ab-initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem -- Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene -- Second Order Static Hyperpolarizabilities of Insaturated Polymers -- An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH?, BH, CH+ and MgH?, AlH, SiH+ -- CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1?, A1? and 1? States -- Theoretical Treatment of State-selective Charge Transfer Processes. N5++He as a Case Study -- An Ab initio Study of the Lowest 1,3?+ States of BH. Quasi Diabatic Curves and Vibronic Couplings -- Magnesium Photoionization: a K-matrix Calculation with GTO Bases -- Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach -- C3H2: A Puzzling Interstellar Small Molecule -- Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion -- From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3 -- Ab initio Calculations on Muonium Adducts of Fullerenes. |
| Record Nr. | UNINA-9910811191703321 |
| Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||